3-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 251491
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cc(cc2)C
• InChI: InChI=1S/C12H11NO4/c1-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: AWBOQSIIXFLDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: 3-(5-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD01655160
• PubChem SID: 164307401
• PubChem CID: 604493

CALCULATED PROPERTIES

• Acid pKa: 3.6891885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6637349
• LogD (pH = 7.4): -2.1642804
• Log P: 1.1455165
• Molar Refractivity: 60.0367 cm^3
• Polarizability: 22.030064 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%